5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

C13H20BrN3S2 — CID 106479523

IUPAC5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C13H20BrN3S2/c1-13(2,3)10-9(14)12(18)16-11(15-10)8-7-19-6-5-17(8)4/h8H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyQQSZQVIVSLFWPO-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.92
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106479523) has the molecular formula C13H20BrN3S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106479523
Molecular FormulaC13H20BrN3S2
Molecular Weight362.36 g/mol
Exact Mass361.03
IUPAC Name5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C13H20BrN3S2/c1-13(2,3)10-9(14)12(18)16-11(15-10)8-7-19-6-5-17(8)4/h8H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyQQSZQVIVSLFWPO-UHFFFAOYSA-N
XLogP3.92
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476078
5,6-dimethyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476601
5-ethyl-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476843
6-methyl-2-(4-methylthiomorpholin-3-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477855
6-ethyl-5-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478106
5-bromo-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478998
5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479255
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106479512
5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106479513
5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106479585
5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106479633
5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106479658

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (CID 106479523) is 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is CN1CCSCC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is QQSZQVIVSLFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S2/c1-13(2,3)10-9(14)12(18)16-11(15-10)8-7-19-6-5-17(8)4/h8H,5-7H2,1-4H3,(H,15,16,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 362.36 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).